Repositories list

• Graphormer-RT

  Public
  Python

  •0•1•0•0•Updated Mar 28, 2025Mar 28, 2025

• DispersionCurveGUI

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Jan 31, 2025Jan 31, 2025

• Graphormer-IR

  Public
  Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical structure

  Python

  •0•8•1•0•Updated Jan 10, 2025Jan 10, 2025

• DNN

  Public
  DNN used for the CSS study

  Python

  •0•0•0•0•Updated Dec 3, 2024Dec 3, 2024

• MobCal-MPI

  Public
  Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections

  Fortran

  •

  GNU General Public License v3.0

  •6•12•2•0•Updated Dec 3, 2024Dec 3, 2024

• PodPals

  Public
  A Graphical User Interface (GUI) designed to streamline the creation and analysis of files generated by the ORCA computational chemistry package.

  guicomputational-chemistryorca

  Python

  •

  GNU General Public License v3.0

  •1•7•0•0•Updated Nov 28, 2024Nov 28, 2024

• LogSLogP_DMSML

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Feb 22, 2023Feb 22, 2023

• ioChem-bd

  Public
  Uploading calculations to the ioChem-bd database

  Shell

  •0•0•0•0•Updated Jan 30, 2022Jan 30, 2022

• Dispersion-Plot-RFR

  Public
  Predicts full DMS dispersion plots with random forest regression given m/z, CCS, and optionally SV guide points as inputs

  Python

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated May 11, 2021May 11, 2021